https://github.com/molssi-seamm/packmol_step

A SEAMM plug-in for building periodic boxes of fluid using Packmol
https://github.com/molssi-seamm/packmol_step

computational-chemistry computational-materials-science molssi molssi-seamm packmol

Last synced: about 1 month ago
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A SEAMM plug-in for building periodic boxes of fluid using Packmol

• Host: GitHub
• URL: https://github.com/molssi-seamm/packmol_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2018-01-21T15:23:08.000Z (almost 7 years ago)
• Default Branch: main
• Last Pushed: 2024-07-25T19:08:13.000Z (5 months ago)
• Last Synced: 2024-07-26T18:47:14.828Z (5 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm, packmol
• Language: Python
• Homepage:
• Size: 6.85 MB
• Stars: 1
• Watchers: 1
• Forks: 1
• Open Issues: 1
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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README

        
=====================

SEAMM Packmol Plug-in

=====================

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   :target: https://github.com/molssi-seamm/packmol_step/pulls

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   :target: https://github.com/molssi-seamm/packmol_step/actions

   :alt: Build Status

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   :target: https://codecov.io/gh/molssi-seamm/packmol_step

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   :target: https://github.com/molssi-seamm/packmol_step/security/code-scanning

   :alt: Code Quality

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   :target: https://molssi-seamm.github.io/packmol_step/index.html

   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/packmol_step.svg

   :target: https://pypi.python.org/pypi/packmol_step

   :alt: PyPi VERSION

A SEAMM plug-in for building periodic boxes of fluid using Packmol_

This plug-in takes the molecule in the current system and creates a

periodic box containing many copies of the molecule in order to

simulate a fluid.

* Free software: BSD license

* Documentation: https://molssi-seamm.github.io/packmol_step/index.html

* Code: https://github.com/molssi-seamm/packmol_step

.. _Packmol: http://m3g.iqm.unicamp.br/packmol/home.shtml

Features

--------

* Multiple ways to specify final cell:

  - Size of the cubic cell *and* density *or* number of molecules *or*

    number of atoms.

  - Volume *and* density *or* number of molecules *or* number of atoms.

  - density *and* size of the cubic cell *or* volume *or* number of

    molecules *or* of atoms.

Acknowledgements

----------------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

awards OAC-1547580 and CHE-2136142

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov